Database statistics:

A total of 793 entries, including 1000+ La-based rare-earth-free materials discovered through our ML and adaptive genetic algorithm (AGA) searches, are registered in our database. Data statistics are summarized here.

Phase diagrams:

Binary phases: La-Si (No entries), La-P (No entries), La-Co (No entries), La-Pb (No entries), Si-P (No entries), among others.
Ternary phases: La-Si-P (794 entries), La-Co-Pb (No entries), among others.

Benchmark test:

Benchmark results are summarized here, where we compare theoretical and experimental values.
random selection: La-Si-P (794 entries found)
Displaying 26 entries out of 26 entries found.
Crystallographic data Sstructural stability [Footnotes] Magnetic properties [Footnotes, magnetic units] Methods References
Materials ID Formula Formula units per cell Atomic sites per cell Crystal system Space group [Number] Formation energy (eV/atom) Energy relative to convex hull (eV/atom) Structure search Averaged magnetic moment (μB/atom) Magnetic polarization, Js (T) Methods References
REMD-38 La15Si4P 1 20 tetragonal P4/mmm [123] -0.309 0.170 ML 0.00 0.00 DFT WX
REMD-45 La2SiP 7 28 tetragonal P4/mmm [123] -0.974 0.188 ML 0.00 0.00 DFT WX
REMD-41 La6SiP2 1 9 tetragonal P4/mmm [123] -0.229 0.648 ML 0.00 0.00 DFT WX
REMD-79 La2SiP 1 4 tetragonal P4/mmm [123] -0.824 0.338 ML 0.00 0.00 DFT WX
REMD-117 La4SiP3 1 8 tetragonal P4/mmm [123] -1.260 0.106 ML 0.00 0.00 DFT WX
REMD-194 La3SiP2 1 6 tetragonal P4/mmm [123] 0.561 1.860 ML 0.00 0.00 DFT WX
REMD-180 La3SiP2 1 6 tetragonal P4/mmm [123] 0.649 1.947 ML 0.00 0.00 DFT WX
REMD-165 La6SiP 1 8 tetragonal P4/mmm [123] -0.379 0.215 ML 0.00 0.00 DFT WX
REMD-163 La4SiP3 1 8 tetragonal P4/mmm [123] -1.012 0.354 ML 0.00 0.00 DFT WX
REMD-216 La12SiP3 1 16 tetragonal P4/mmm [123] -0.429 0.261 ML 0.00 0.00 DFT WX
REMD-215 La3SiP2 1 6 tetragonal P4/mmm [123] -0.952 0.346 ML 0.00 0.00 DFT WX
REMD-245 La15SiP4 1 20 tetragonal P4/mmm [123] -0.439 0.270 ML 0.00 0.00 DFT WX
REMD-309 La9Si3P 1 13 tetragonal P4/mmm [123] -0.289 0.325 ML 0.00 0.00 DFT WX
REMD-257 La6Si2P 1 9 tetragonal P4/mmm [123] -0.330 0.377 ML 0.00 0.00 DFT WX
REMD-323 La5SiP4 1 10 tetragonal P4/mmm [123] -1.047 0.360 ML 0.00 0.00 DFT WX
REMD-325 La2SiP 1 4 tetragonal P4/mmm [123] 0.616 1.778 ML 0.00 0.00 DFT WX
REMD-359 La12Si4P 1 17 tetragonal P4/mmm [123] -0.271 0.293 ML 0.00 0.00 DFT WX
REMD-398 La9SiP3 1 13 tetragonal P4/mmm [123] -0.272 0.578 ML 0.00 0.00 DFT WX
REMD-472 La12Si3P 1 16 tetragonal P4/mmm [123] -0.323 0.176 ML 0.00 0.00 DFT WX
REMD-456 La12SiP4 1 17 tetragonal P4/mmm [123] -0.299 0.535 ML 0.00 0.00 DFT WX
REMD-463 La9Si2P 1 12 tetragonal P4/mmm [123] -0.344 0.187 ML 0.00 0.00 DFT WX
REMD-425 La9SiP2 1 12 tetragonal P4/mmm [123] -0.412 0.246 ML 0.00 0.00 DFT WX
REMD-557 La2SiP 1 4 tetragonal P4/mmm [123] -0.778 0.385 ML 0.00 0.00 DFT WX
REMD-620 La2SiP 1 4 tetragonal P4/mmm [123] -0.234 0.928 ML 0.00 0.00 DFT WX
REMD-733 La3SiP2 1 6 tetragonal P4/mmm [123] -0.916 0.383 ML 0.00 0.00 DFT WX
REMD-778 La3Si2P 1 6 tetragonal P4/mmm [123] 1.686 2.712 ML 0.00 0.00 DFT WX
Footnotes:
  1. Formation energy:
    We perform DFT calculations to calculate the total enegies of all the structures. The formation energy is computed with respect to a linear combination of the total energies of reference elemental phases. When the formation energies are plotted as a function of chemical composition, a set of stable compounds forms a convex hull, which represents a boundary (theoretical lower limit) in a compositional phase diagram. Metastable compounds lie above the hull, and the energy relative to the hull (distance to the hull) is a useful quantity to examine the metastability of a new compound. The lower the formation energy above the convex hull, the more likely it is for the material to exist.
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